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	hartrees
Energy at 0K	-39.875214
Energy at 298.15K	-39.884055
Nuclear repulsion energy	112.011998

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3081	2986	57.07
2	A	3075	2981	20.92
3	A	3025	2932	37.71
4	A	3012	2920	42.66
5	A	3009	2916	61.86
6	A	2998	2906	21.57
7	A	2309	2239	0.01
8	A	1518	1472	5.46
9	A	1502	1456	0.47
10	A	1491	1446	6.46
11	A	1488	1442	1.43
12	A	1421	1378	2.74
13	A	1419	1376	4.89
14	A	1382	1340	2.61
15	A	1299	1259	16.88
16	A	1139	1104	0.87
17	A	1104	1070	1.80
18	A	1047	1015	0.17
19	A	1024	993	1.52
20	A	884	857	2.86
21	A	751	728	0.14
22	A	480	465	1.40
23	A	331	321	0.11
24	A	266	258	7.90
25	A	105	102	1.73
26	A	3081	2987	103.12
27	A	3075	2981	20.74
28	A	3055	2961	0.79
29	A	3025	2932	10.40
30	A	1511	1464	7.63
31	A	1491	1446	6.03
32	A	1320	1280	0.00
33	A	1255	1217	0.40
34	A	1121	1087	0.18
35	A	1045	1013	0.26
36	A	867	840	0.30
37	A	737	714	2.16
38	A	371	359	0.00
39	A	237	229	0.19
40	A	220	214	10.31
41	A	86	84	0.30
42	A	21	21	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.176	-2.840	0.000
C2	-1.693	2.964	0.000
C3	0.921	-0.284	0.000
C4	0.000	0.872	0.000
C5	0.189	-1.654	0.000
C6	-0.768	1.814	0.000
H7	0.642	-3.799	0.000
H8	-2.739	2.629	0.000
H9	1.825	-2.820	0.887
H10	1.825	-2.820	-0.887
H11	-0.466	-1.708	-0.880
H12	-0.466	-1.708	0.880
H13	1.580	-0.225	-0.880
H14	1.580	-0.225	0.880
H15	-1.542	3.593	0.887
H16	-1.542	3.593	-0.887

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.4748	2.5682	3.8937	1.5428	5.0439	1.0977	6.7259	1.0990	1.0990	2.1801	2.1801	2.7887	2.7887	7.0398	7.0398
C2	6.4748		4.1698	2.6917	4.9875	1.4761	7.1554	1.0981	6.8281	6.8281	4.9105	4.9105	4.6537	4.6537	1.0981	1.0981
C3	2.5682	4.1698		1.4781	1.5529	2.6937	3.5256	4.6777	2.8342	2.8342	2.1735	2.1735	1.1010	1.1010	4.6784	4.6784
C4	3.8937	2.6917	1.4781		2.5332	1.2156	4.7150	3.2540	4.2127	4.2127	2.7655	2.7655	2.1149	2.1149	3.2511	3.2511
C5	1.5428	4.9875	1.5529	2.5332		3.5982	2.1922	5.1885	2.1959	2.1959	1.0986	1.0986	2.1800	2.1800	5.5963	5.5963
C6	5.0439	1.4761	2.6937	1.2156	3.5982		5.7879	2.1327	5.3839	5.3839	3.6433	3.6433	3.2316	3.2316	2.1332	2.1332
H7	1.0977	7.1554	3.5256	4.7150	2.1922	5.7879		7.2633	1.7731	1.7731	2.5251	2.5251	3.7986	3.7986	7.7591	7.7591
H8	6.7259	1.0981	4.6777	3.2540	5.1885	2.1327	7.2633		7.1630	7.1630	4.9752	4.9752	5.2507	5.2507	1.7746	1.7746
H9	1.0990	6.8281	2.8342	4.2127	2.1959	5.3839	1.7731	7.1630		1.7735	3.0996	2.5466	3.1490	2.6069	7.2432	7.4573
H10	1.0990	6.8281	2.8342	4.2127	2.1959	5.3839	1.7731	7.1630	1.7735		2.5466	3.0996	2.6069	3.1490	7.4573	7.2432
H11	2.1801	4.9105	2.1735	2.7655	1.0986	3.6433	2.5251	4.9752	3.0996	2.5466		1.7607	2.5270	3.0796	5.6908	5.4092
H12	2.1801	4.9105	2.1735	2.7655	1.0986	3.6433	2.5251	4.9752	2.5466	3.0996	1.7607		3.0796	2.5270	5.4092	5.6908
H13	2.7887	4.6537	1.1010	2.1149	2.1800	3.2316	3.7986	5.2507	3.1490	2.6069	2.5270	3.0796		1.7597	5.2387	4.9316
H14	2.7887	4.6537	1.1010	2.1149	2.1800	3.2316	3.7986	5.2507	2.6069	3.1490	3.0796	2.5270	1.7597		4.9316	5.2387
H15	7.0398	1.0981	4.6784	3.2511	5.5963	2.1332	7.7591	1.7746	7.2432	7.4573	5.6908	5.4092	5.2387	4.9316		1.7749
H16	7.0398	1.0981	4.6784	3.2511	5.5963	2.1332	7.7591	1.7746	7.4573	7.2432	5.4092	5.6908	4.9316	5.2387	1.7749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C3	112.113	C1	C5	H11	110.111
C1	C5	H12	110.111	C2	C6	C4	179.648
C3	C4	C6	179.359	C3	C5	H11	108.908
C3	C5	H12	108.908	C4	C3	C5	113.366
C4	C3	H13	109.296	C4	C3	H14	109.296
C5	C1	H7	111.125	C5	C1	H9	111.337
C5	C1	H10	111.337	C5	C3	H13	109.270
C5	C3	H14	109.270	C6	C2	H8	111.042
C6	C2	H15	111.085	C6	C2	H16	111.085
H7	C1	H9	107.637	H7	C1	H10	107.637
H8	C2	H15	107.816	H8	C2	H16	107.816
H9	C1	H10	107.581	H11	C5	H12	106.518
H13	C3	H14	106.086	H15	C2	H16	107.844

All results from a given calculation for C₆H₁₀ (2-Hexyne)

using model chemistry: B3LYP/CEP-121G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.509
2	C	-0.760
3	C	-0.439
4	C	0.671
5	C	-0.276
6	C	-0.388
7	H	0.175
8	H	0.189
9	H	0.155
10	H	0.155
11	H	0.157
12	H	0.157
13	H	0.168
14	H	0.168
15	H	0.188
16	H	0.188

	x	y	z	Total
	-0.122	-0.067	0.000	0.139
CHELPG
AIM
ESP

	x	y	z
x	10.230	-3.134	0.000
y	-3.134	13.238	0.000
z	0.000	0.000	7.814

<r²>	240.792
(<r²>)^1/2	15.517

All results from a given calculation for C6H10 (2-Hexyne)

using model chemistry: B3LYP/CEP-121G*

States and conformations

All results from a given calculation for C₆H₁₀ (2-Hexyne)